[HTML][HTML] Computational studies on potential new anti-Covid-19 agents with a multi-target mode of action
RK Mohapatra, M Azam, PK Mohapatra… - Journal of King Saud …, 2022 - Elsevier
A compound that could inhibit multiple targets associated with SARS-CoV-2 infection would
prove to be a drug of choice against the virus. Human receptor-ACE2, receptor binding …
prove to be a drug of choice against the virus. Human receptor-ACE2, receptor binding …
Theoretical exploration on structures, bonding aspects and molecular docking of α-aminophosphonate ligated copper complexes against SARS-CoV-2 proteases
Recent years have witnessed a growing interest in the biological activity of metal complexes
of α-aminophosphonates. Here for the first time, a detailed DFT study on five α …
of α-aminophosphonates. Here for the first time, a detailed DFT study on five α …
Electronic structures and energetic of metal (II)-superoxo species: a DFT exploration
Metal-superoxo species are supposed to be a key intermediate in metalloenzyme to carry
out catalytical reactions. Some biomimetic metal-superoxo species have been synthesized …
out catalytical reactions. Some biomimetic metal-superoxo species have been synthesized …
DFT and TDDFT exploration on the role of pyridyl ligands with copper toward bonding aspects and light harvesting
Context Schiff base-containing metal complexes have been the subject of extensive
research. In this work, a coordination polymer-derived complex called [Cu (L)] that is solution …
research. In this work, a coordination polymer-derived complex called [Cu (L)] that is solution …
DFT and TDDFT exploration on electronic transitions and bonding aspect of DPA and PTDC ligated transition metal complexes
M Ahmed, SS Malhotra, O Yadav, Monika… - Journal of Molecular …, 2024 - Springer
Context In this study, we have investigated the structure, reactivity, bonding, and electronic
transitions of DPA and PDTC along with their Ni-Zn complexes using DFT/TD-DFT methods …
transitions of DPA and PDTC along with their Ni-Zn complexes using DFT/TD-DFT methods …
Electronic structures, bonding aspects and spectroscopic parameters of homo/hetero valent bridged dinuclear transition metal complexes
Bridged dinuclear metal complexes have fascinated scientists worldwide, and remarkable
success has been achieved to unravel the electronic structures, structure–function …
success has been achieved to unravel the electronic structures, structure–function …
Mechanistic insights on the epoxidation of alkenes by high-valent non-heme Fe (iv) and Fe (v) oxidants: a comparative theoretical study
In enzymatic and synthetic catalytic oxidation, highly reactive iron–oxo intermediates play an
important role as oxidants in the processes of hydroxylation, epoxidation, halogenation …
important role as oxidants in the processes of hydroxylation, epoxidation, halogenation …
[PDF][PDF] Oval Yadav1, Manjeet Kumar1, Himanshi Mittal1, Kiran Yadav1, Veronique Seidel2* and Azaj Ansari1
Metal-based complexes containing organic ligands play crucial roles in biochemical
systems including as biocatalysts, metal ions conductors across cell membranes, and new …
systems including as biocatalysts, metal ions conductors across cell membranes, and new …